methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate

C15H17ClN4O3 — CID 138013222

IUPACmethyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CCCNC(=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C15H17ClN4O3/c1-23-14(21)10-20-9-13(18-19-20)3-2-8-17-15(22)11-4-6-12(16)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,17,22)
InChIKeyAMJAIMQDYRKYKG-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.47
Rot. Bonds7

About methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate

methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate (PubChem CID 138013222) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate
PubChem CID138013222
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Namemethyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CCCNC(=O)c2ccc(Cl)cc2)nn1
InChIInChI=1S/C15H17ClN4O3/c1-23-14(21)10-20-9-13(18-19-20)3-2-8-17-15(22)11-4-6-12(16)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,17,22)
InChIKeyAMJAIMQDYRKYKG-UHFFFAOYSA-N
XLogP1.47
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 106220901
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
4-chloro-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 4862990
4-N-(4-chlorophenyl)-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045341
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
4-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411114
methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
CID 81422798
N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]benzamide
CID 106221027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate (CID 138013222) is methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate is COC(=O)Cn1cc(CCCNC(=O)c2ccc(Cl)cc2)nn1.
What is the InChIKey of methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate?
The InChIKey is AMJAIMQDYRKYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-23-14(21)10-20-9-13(18-19-20)3-2-8-17-15(22)11-4-6-12(16)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,17,22).
What are the key properties of methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate?
methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate has a molecular weight of 336.78 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate is sourced from PubChem (CID 138013222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).